(4aR,7aS)-1-cyclopropanecarbonyl-4-(thiophen-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 350654
• Molecular Formular: C15H20N2O3S2
• Molecular Mass: 340.4609
• Monoisotopic Mass: 340.09153451
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1cscc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cscc1)C1CC1
• InChI: InChI=1S/C15H20N2O3S2/c18-15(12-1-2-12)17-5-4-16(7-11-3-6-21-8-11)13-9-22(19,20)10-14(13)17/h3,6,8,12-14H,1-2,4-5,7,9-10H2/t13-,14+/m0/s1
• InChIKey: YQVCEFXOTNVUKP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(thiophen-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(thiophen-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(3-thienylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25749436
• LogD (pH = 7.4): 0.3278113
• Log P: 0.32878563
• Molar Refractivity: 84.3692 cm^3
• Polarizability: 34.02282 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -2.22
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3